propyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzoate

C15H15BrClNO2S — CID 102831512

IUPACpropyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzoate
SMILESCCCOC(=O)c1ccc(NCc2cc(Br)c(Cl)s2)cc1
InChIInChI=1S/C15H15BrClNO2S/c1-2-7-20-15(19)10-3-5-11(6-4-10)18-9-12-8-13(16)14(17)21-12/h3-6,8,18H,2,7,9H2,1H3
InChIKeyWPXDWOMEMGRUKD-UHFFFAOYSA-N
MW388.71 g/mol
LogP5.34
Rot. Bonds6

About propyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzoate

propyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzoate (PubChem CID 102831512) has the molecular formula C15H15BrClNO2S and a molecular weight of 388.71 g/mol. Its IUPAC name is propyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzoate
PubChem CID102831512
Molecular FormulaC15H15BrClNO2S
Molecular Weight388.71 g/mol
Exact Mass386.97
IUPAC Namepropyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzoate
SMILESCCCOC(=O)c1ccc(NCc2cc(Br)c(Cl)s2)cc1
InChIInChI=1S/C15H15BrClNO2S/c1-2-7-20-15(19)10-3-5-11(6-4-10)18-9-12-8-13(16)14(17)21-12/h3-6,8,18H,2,7,9H2,1H3
InChIKeyWPXDWOMEMGRUKD-UHFFFAOYSA-N
XLogP5.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.71
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 4-[(3-bromofuran-2-yl)methylamino]benzoate
CID 106885105
propyl 4-(1,3-thiazol-5-ylmethylamino)benzoate
CID 62760898
3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzamide
CID 102830891
2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]phenyl]-N,N-dimethylacetamide
CID 102833022
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline
CID 102832866
propyl 4-[(6-bromo-2-pyridinyl)methylamino]benzoate
CID 115937833
propyl 4-(pyridin-4-ylmethylamino)benzoate
CID 43217486
propyl 4-[(3-methylphenyl)methylamino]benzoate
CID 43217485
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline
CID 102830042
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 102833595
3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylbenzoic acid
CID 102833297
propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate
CID 54810937

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzoate?
The IUPAC name of propyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzoate (CID 102831512) is propyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzoate.
What is the SMILES notation for propyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzoate?
The canonical SMILES for propyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzoate is CCCOC(=O)c1ccc(NCc2cc(Br)c(Cl)s2)cc1.
What is the InChIKey of propyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzoate?
The InChIKey is WPXDWOMEMGRUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO2S/c1-2-7-20-15(19)10-3-5-11(6-4-10)18-9-12-8-13(16)14(17)21-12/h3-6,8,18H,2,7,9H2,1H3.
What are the key properties of propyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzoate?
propyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzoate has a molecular weight of 388.71 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzoate is sourced from PubChem (CID 102831512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).